acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

C21H16ClF4N3O2 — CID 145175325

IUPACacetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESC#C.N#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF4N3O2.C2H2/c20-14-5-10-3-4-27(16(10)7-15(14)21)9-17(28)18(29)26-12-2-1-11(8-25)13(6-12)19(22,23)24;1-2/h1-2,5-7,17,28H,3-4,9H2,(H,26,29);1-2H/t17-;/m0./s1
InChIKeyRFHCQMGTFZSEMW-LMOVPXPDSA-N
MW453.82 g/mol
LogP3.98
Rot. Bonds4

About acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide

acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (PubChem CID 145175325) has the molecular formula C21H16ClF4N3O2 and a molecular weight of 453.82 g/mol. Its IUPAC name is acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.

Molecular Properties

Compound Nameacetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
PubChem CID145175325
Molecular FormulaC21H16ClF4N3O2
Molecular Weight453.82 g/mol
Exact Mass453.09
IUPAC Nameacetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
SMILESC#C.N#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C19H14ClF4N3O2.C2H2/c20-14-5-10-3-4-27(16(10)7-15(14)21)9-17(28)18(29)26-12-2-1-11(8-25)13(6-12)19(22,23)24;1-2/h1-2,5-7,17,28H,3-4,9H2,(H,26,29);1-2H/t17-;/m0./s1
InChIKeyRFHCQMGTFZSEMW-LMOVPXPDSA-N
XLogP3.98
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoro-2,3-dihydroindol-1-yl)-2-hydroxypropanamide
CID 145175280
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropanamide
CID 145175272
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluoroindol-1-yl)-2-hydroxypropanamide
CID 145175327
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 167284258
(2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide;2-methylpropanamide
CID 159924354
N-(3-chloro-4-cyanophenyl)-2-hydroxy-3-pyrrolidin-1-ylpropanamide
CID 155350792
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
tert-butyl 4-[(2R)-3-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-3-oxopropyl]sulfonylpiperidine-1-carboxylate
CID 155308350

Frequently Asked Questions

What is the IUPAC name of acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The IUPAC name of acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide (CID 145175325) is acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide.
What is the SMILES notation for acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The canonical SMILES for acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is C#C.N#Cc1ccc(NC(=O)[C@@H](O)CN2CCc3cc(Cl)c(F)cc32)cc1C(F)(F)F.
What is the InChIKey of acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
The InChIKey is RFHCQMGTFZSEMW-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H14ClF4N3O2.C2H2/c20-14-5-10-3-4-27(16(10)7-15(14)21)9-17(28)18(29)26-12-2-1-11(8-25)13(6-12)19(22,23)24;1-2/h1-2,5-7,17,28H,3-4,9H2,(H,26,29);1-2H/t17-;/m0./s1.
What are the key properties of acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide?
acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide has a molecular weight of 453.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(2S)-3-(5-chloro-6-fluoro-2,3-dihydroindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide is sourced from PubChem (CID 145175325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).